tert-butyl 3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

• ChemBase ID: 65285
• Molecular Formular: C13H23NO4
• Molecular Mass: 257.32602
• Monoisotopic Mass: 257.16270822
• SMILES: C12(CCN(CC1)C(=O)OC(C)(C)C)CC(CO2)O
• Canonical SMILES: OC1COC2(C1)CCN(CC2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C13H23NO4/c1-12(2,3)18-11(16)14-6-4-13(5-7-14)8-10(15)9-17-13/h10,15H,4-9H2,1-3H3
• InChIKey: HCDWHGFENXBNSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• IUPAC Traditional name: tert-butyl 3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
• Synonyms: 3-Hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid tert-butyl ester; tert-butyl 3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate; N-Boc-1-Oxa-8-azaspiro[4.5]decan-3-ol; N-BOC-1-OXA-8-AZA-SPIRO[4.5]DECAN-3-OL

Database IDs

• CAS Number: 240401-09-6
• MDL Number: MFCD09749842
• PubChem SID: 162031024
• PubChem CID: 22744549

CALCULATED PROPERTIES

• Acid pKa: 14.372928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.23336925
• LogD (pH = 7.4): 0.2333692
• Log P: 0.23336925
• Molar Refractivity: 66.9125 cm^3
• Polarizability: 26.481062 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 97%; 98%